| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA24729
Max Phase: Preclinical
Molecular Formula: C27H44N2O2
Molecular Weight: 428.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
Standard InChI: InChI=1S/C27H44N2O2/c1-24(2,3)16-25(4,5)29-23(31)21-9-8-19-18-15-28-22-14-17(30)10-12-27(22,7)20(18)11-13-26(19,21)6/h14,18-21,28H,8-13,15-16H2,1-7H3,(H,29,31)/t18?,19?,20?,21-,26+,27-/m1/s1
Standard InChI Key: YMQRRHUFVPWJAP-CKBGLNIBSA-N
Associated Targets(Human)
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I 15 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 428.66 | Molecular Weight (Monoisotopic): 428.3403 | AlogP: 5.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: 0.92 |
References
| 1. Kenny B, Ballard S, Blagg J, Fox D.. (1997) Pharmacological options in the treatment of benign prostatic hyperplasia., 40 (9): [PMID:9135028] [10.1021/jm960697s] |
Source
Source(1):